5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C26H22ClFN2O2S — CID 15990747

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C26H22ClFN2O2S/c27-20-9-5-10-21(28)19(20)15-30-22-14-16(25(31)29-17-6-1-2-7-17)12-13-24(22)33-23-11-4-3-8-18(23)26(30)32/h3-5,8-14,17H,1-2,6-7,15H2,(H,29,31)
InChIKeyQNJKNEUZFUAISQ-UHFFFAOYSA-N
MW480.99 g/mol
LogP6.46
Rot. Bonds4

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990747) has the molecular formula C26H22ClFN2O2S and a molecular weight of 480.99 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990747
Molecular FormulaC26H22ClFN2O2S
Molecular Weight480.99 g/mol
Exact Mass480.11
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C26H22ClFN2O2S/c27-20-9-5-10-21(28)19(20)15-30-22-14-16(25(31)29-17-6-1-2-7-17)12-13-24(22)33-23-11-4-3-8-18(23)26(30)32/h3-5,8-14,17H,1-2,6-7,15H2,(H,29,31)
InChIKeyQNJKNEUZFUAISQ-UHFFFAOYSA-N
XLogP6.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990747) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QNJKNEUZFUAISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O2S/c27-20-9-5-10-21(28)19(20)15-30-22-14-16(25(31)29-17-6-1-2-7-17)12-13-24(22)33-23-11-4-3-8-18(23)26(30)32/h3-5,8-14,17H,1-2,6-7,15H2,(H,29,31).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 480.99 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopentyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).